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MMsINC code: MMs03171355

Type: Neutral
Formula: C₂₅H₃₂O₄

SMILES:

O(C(=O)CCc1ccc(cc1)CCCCCCc1ccc(cc1)CCC(O)=O)C

InChI:

InChI=1/C25H32O4/c1-29-25(28)19-17-23-14-10-21(11-15-23)7-5-3-2-4-6-20-8-12-22(13-9-20)16-18-24(26)27/h8-15H,2-7,16-19H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.684 kcal/mol

Physical Properties
Molecular Weight: 396.527 g/mol	logS: -6.17497	SlogP: 5.15488	Reactive groups: 1

Topological Properties
Globularity: 0.0145599	Sterimol/B1: 3.23242	Sterimol/B2: 3.38472	Sterimol/B3: 3.61746
Sterimol/B4: 3.62087	Sterimol/L: 29.2591

Surface and Volume Properties
Accessible surface: 784.164	Positive charged surface: 536.677	Negative charged surface: 247.488	Volume: 417.25
Hydrophobic surface: 641.928	Hydrophilic surface: 142.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03171356
PUBCHEM-ZINC04788027